CID 135774073

Phenol, 2,2',2''-(1,3,5-triazine-2,4,6-triyl)tris[5-(hexyloxy)-6-methyl-

Structural Information

Molecular Formula
C42H57N3O6
SMILES
CCCCCCOC1=C(C(=C(C=C1)C2=NC(=NC(=N2)C3=C(C(=C(C=C3)OCCCCCC)C)O)C4=C(C(=C(C=C4)OCCCCCC)C)O)O)C
InChI
InChI=1S/C42H57N3O6/c1-7-10-13-16-25-49-34-22-19-31(37(46)28(34)4)40-43-41(32-20-23-35(29(5)38(32)47)50-26-17-14-11-8-2)45-42(44-40)33-21-24-36(30(6)39(33)48)51-27-18-15-12-9-3/h19-24,46-48H,7-18,25-27H2,1-6H3
InChIKey
DFANMEUHPMJFDO-UHFFFAOYSA-N
Compound name
6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2131
Patents

699.42474 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.43202 284.7
[M+Na]+ 722.41396 287.0
[M-H]- 698.41746 288.3
[M+NH4]+ 717.45856 277.1
[M+K]+ 738.38790 279.3
[M+H-H2O]+ 682.42200 268.3
[M+HCOO]- 744.42294 293.0
[M+CH3COO]- 758.43859 281.5
[M+Na-2H]- 720.39941 274.3
[M]+ 699.42419 295.2
[M]- 699.42529 295.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe